Mercurial > repos > lecorguille > msnbase_readmsdata
diff msnbase_readmsdata.r @ 2:fa17ee3bc9ce draft
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 5e066c50d2e4ac6d5796b53331cbd3198ab8c4f9-dirty
| author | lecorguille |
|---|---|
| date | Thu, 05 Apr 2018 18:04:47 -0400 |
| parents | 24f7d4e5c186 |
| children | 8705b9de3e6c |
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--- a/msnbase_readmsdata.r Tue Apr 03 11:54:23 2018 -0400 +++ b/msnbase_readmsdata.r Thu Apr 05 18:04:47 2018 -0400 @@ -76,6 +76,10 @@ # Create a sampleMetada file sampleNamesList <- getSampleMetadata(xdata=raw_data, sampleMetadataOutput="sampleMetadata.tsv") +cat("\t\t\tCompute and Store TIC and BPI\n") +chromTIC <- chromatogram(raw_data, aggregationFun = "sum") +chromBPI <- chromatogram(raw_data, aggregationFun = "max") + cat("\n\n") # ----- EXPORT ----- @@ -87,7 +91,7 @@ cat("\n\n") #saving R data in .Rdata file to save the variables used in the present tool -objects2save <- c("raw_data", "zipfile", "singlefile", "md5sumList", "sampleNamesList") +objects2save <- c("raw_data", "zipfile", "singlefile", "md5sumList", "sampleNamesList", "chromTIC", "chromBPI") save(list=objects2save[objects2save %in% ls()], file="readmsdata.RData")